Compound Detail
CHEMBL12769
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL12769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQRHGJVXZGJYHH-QHCPKHFHSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.31
ALogP
7
HBA
4
HBD
120.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.89
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.89 | 8.89 | 1.3 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.3 | nM | 8.89 | Evaluated for its agonist activity against human Beta-3 adrenergic receptor | 9873496 |
| Beta-3 adrenergic receptor | EC50 | = | 1.3 | nM | 8.89 | Agonist activity against cloned human beta-3 adrenergic receptor | 9871716 |
| Beta-2 adrenergic receptor | IC50 | = | 240.0 | nM | 6.62 | Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells ... | 9871716 |
| Beta-1 adrenergic receptor | EC50 | = | 300.0 | nM | 6.52 | Compound was tested for agonist activity against cloned human beta-1 adrenergic ... | 9871716 |
| Beta-1 adrenergic receptor | IC50 | = | 500.0 | nM | 6.3 | Tested for binding affinity against cloned human beta-1 adrenergic receptor from... | 9871716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Rattus norvegicus | 2 |
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-3 adrenergic receptor | 2 |
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-1 adrenergic receptor | 2 |
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-2 adrenergic receptor | 2 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-3 adrenergic receptor | 1 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine